Molecule
ID:119882
General Information
Molecular Formula
C₈H₁₃ClO₂
Molecular Mass
176.64062
Exact Mass
176.06040734
Charge
0
InChI
InChI=1S/C8H13ClO2/c1-8(2)5-6(7(9)10)3-4-11-8/h6H,3-5H2,1-2H3
InChIKey
AIBRRUGEJKTNJK-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)C1CCOC(C1)(C)C
Isomeric Smiles
C(=O)(C1CC(OCC1)(C)C)Cl
Calculated Properties
JChem
Acid pKa
18.110554
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4281415
LogD (pH = 7.4)
1.4281415
Log P
1.4281415
Molar Refractivity
44.3099
Polarizability
17.408161
Polar Surface Area
26.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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